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Compile Data Set for Download or QSAR

Found 110 hits with Last Name = 'mathi' and Initial = 'gr'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243402
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(6-me...)
Show SMILES COc1cc2CCNCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H26ClN5O3S/c1-14(2)33(30,31)21-7-5-4-6-18(21)27-22-17(24)13-26-23(29-22)28-19-10-16-12-25-9-8-15(16)11-20(19)32-3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3,(H2,26,27,28,29)
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n/an/a 0.240n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of crizotinib-resistant ALK G1269A mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescenc...

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50240271
PNG
(CHEMBL4101954)
Show SMILES COc1cc2N3CCNN=C3CCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 |c:9|
Show InChI InChI=1S/C25H28ClN7O3S/c1-15(2)37(34,35)22-7-5-4-6-18(22)29-24-17(26)14-27-25(31-24)30-19-12-16-8-9-23-32-28-10-11-33(23)20(16)13-21(19)36-3/h4-7,12-15,28H,8-11H2,1-3H3,(H2,27,29,30,31)
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n/an/a 0.330n/an/an/an/an/an/a



University of Science& Technology

Curated by ChEMBL


Assay Description
In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.

Bioorg Med Chem Lett 27: 2185-2191 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.073
BindingDB Entry DOI: 10.7270/Q2DR2XNC
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243402
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(6-me...)
Show SMILES COc1cc2CCNCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H26ClN5O3S/c1-14(2)33(30,31)21-7-5-4-6-18(21)27-22-17(24)13-26-23(29-22)28-19-10-16-12-25-9-8-15(16)11-20(19)32-3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3,(H2,26,27,28,29)
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n/an/a 0.450n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of crizotinib-resistant ALK C1156Y mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescenc...

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243402
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(6-me...)
Show SMILES COc1cc2CCNCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H26ClN5O3S/c1-14(2)33(30,31)21-7-5-4-6-18(21)27-22-17(24)13-26-23(29-22)28-19-10-16-12-25-9-8-15(16)11-20(19)32-3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3,(H2,26,27,28,29)
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n/an/a 0.460n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of crizotinib-resistant ALK F1174L mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescenc...

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243386
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(7-is...)
Show SMILES CC(C)Oc1cc2CNCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C25H30ClN5O3S/c1-15(2)34-22-12-18-13-27-10-9-17(18)11-21(22)30-25-28-14-19(26)24(31-25)29-20-7-5-6-8-23(20)35(32,33)16(3)4/h5-8,11-12,14-16,27H,9-10,13H2,1-4H3,(H2,28,29,30,31)
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n/an/a 0.540n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243370
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl-N2-(7-met...)
Show SMILES COc1cc2CNCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H26ClN5O3S/c1-14(2)33(30,31)21-7-5-4-6-18(21)27-22-17(24)13-26-23(29-22)28-19-10-15-8-9-25-12-16(15)11-20(19)32-3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3,(H2,26,27,28,29)
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TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243402
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(6-me...)
Show SMILES COc1cc2CCNCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H26ClN5O3S/c1-14(2)33(30,31)21-7-5-4-6-18(21)27-22-17(24)13-26-23(29-22)28-19-10-16-12-25-9-8-15(16)11-20(19)32-3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3,(H2,26,27,28,29)
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TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243425
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(6-me...)
Show SMILES CCN1CCc2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C1
Show InChI InChI=1S/C25H30ClN5O3S/c1-5-31-11-10-17-13-22(34-4)21(12-18(17)15-31)29-25-27-14-19(26)24(30-25)28-20-8-6-7-9-23(20)35(32,33)16(2)3/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H2,27,28,29,30)
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TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243376
PNG
(1-6-(5-chloro-4-(2-(isopropylsulfonyl)phenylamino)...)
Show SMILES COc1cc2CN(CCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(=O)CO
Show InChI InChI=1S/C25H28ClN5O5S/c1-15(2)37(34,35)22-7-5-4-6-19(22)28-24-18(26)12-27-25(30-24)29-20-10-16-8-9-31(23(33)14-32)13-17(16)11-21(20)36-3/h4-7,10-12,15,32H,8-9,13-14H2,1-3H3,(H2,27,28,29,30)
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TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243373
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(7-me...)
Show SMILES COc1cc2CN(CCO)CCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C25H30ClN5O4S/c1-16(2)36(33,34)23-7-5-4-6-20(23)28-24-19(26)14-27-25(30-24)29-21-12-17-8-9-31(10-11-32)15-18(17)13-22(21)35-3/h4-7,12-14,16,32H,8-11,15H2,1-3H3,(H2,27,28,29,30)
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TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243388
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(7-is...)
Show SMILES CC(C)COc1cc2CNCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C26H32ClN5O3S/c1-16(2)15-35-23-12-19-13-28-10-9-18(19)11-22(23)31-26-29-14-20(27)25(32-26)30-21-7-5-6-8-24(21)36(33,34)17(3)4/h5-8,11-12,14,16-17,28H,9-10,13,15H2,1-4H3,(H2,29,30,31,32)
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescenc...

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM291994
PNG
(US10100019, Example 64)
Show SMILES CNC(C)(C)c1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C25H32ClN5O3S/c1-15(2)35(32,33)22-11-9-8-10-19(22)29-23-18(26)14-28-24(31-23)30-20-12-16(3)17(13-21(20)34-7)25(4,5)27-6/h8-15,27H,1-7H3,(H2,28,29,30,31)
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Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay

Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
BindingDB Entry DOI: 10.7270/Q2ZW1P4Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243390
PNG
(5-chloro-N2-(7-sec-butoxy-1,2,3,4-tetrahydroisoqui...)
Show SMILES CCC(C)Oc1cc2CNCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C26H32ClN5O3S/c1-5-17(4)35-23-13-19-14-28-11-10-18(19)12-22(23)31-26-29-15-20(27)25(32-26)30-21-8-6-7-9-24(21)36(33,34)16(2)3/h6-9,12-13,15-17,28H,5,10-11,14H2,1-4H3,(H2,29,30,31,32)
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TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243388
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(7-is...)
Show SMILES CC(C)COc1cc2CNCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C26H32ClN5O3S/c1-16(2)15-35-23-12-19-13-28-10-9-18(19)11-22(23)31-26-29-14-20(27)25(32-26)30-21-7-5-6-8-24(21)36(33,34)17(3)4/h5-8,11-12,14,16-17,28H,9-10,13,15H2,1-4H3,(H2,29,30,31,32)
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TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243402
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(6-me...)
Show SMILES COc1cc2CCNCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H26ClN5O3S/c1-14(2)33(30,31)21-7-5-4-6-18(21)27-22-17(24)13-26-23(29-22)28-19-10-16-12-25-9-8-15(16)11-20(19)32-3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3,(H2,26,27,28,29)
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of crizotinib-resistant ALK G1202R mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescenc...

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM291988
PNG
(US10100019, Example 58)
Show SMILES COc1cc(CCN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C25H32ClN5O3S/c1-16(2)35(32,33)23-10-8-7-9-20(23)28-24-19(26)15-27-25(30-24)29-21-13-17(3)18(11-12-31(4)5)14-22(21)34-6/h7-10,13-16H,11-12H2,1-6H3,(H2,27,28,29,30)
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n/an/a 1.40n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay

Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
BindingDB Entry DOI: 10.7270/Q2ZW1P4Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM291987
PNG
(US10100019, Example 57)
Show SMILES COc1cc(c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(C)(C)N
Show InChI InChI=1S/C24H30ClN5O3S/c1-14(2)34(31,32)21-10-8-7-9-18(21)28-22-17(25)13-27-23(30-22)29-19-11-15(3)16(24(4,5)26)12-20(19)33-6/h7-14H,26H2,1-6H3,(H2,27,28,29,30)
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n/an/a 1.5n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay

Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
BindingDB Entry DOI: 10.7270/Q2ZW1P4Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM291993
PNG
(US10100019, Example 63)
Show SMILES CNCCc1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C24H30ClN5O3S/c1-15(2)34(31,32)22-9-7-6-8-19(22)28-23-18(25)14-27-24(30-23)29-20-12-16(3)17(10-11-26-4)13-21(20)33-5/h6-9,12-15,26H,10-11H2,1-5H3,(H2,27,28,29,30)
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Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay

Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
BindingDB Entry DOI: 10.7270/Q2ZW1P4Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM291990
PNG
(US10100019, Example 60)
Show SMILES CNCC(C)(C)c1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C26H34ClN5O3S/c1-16(2)36(33,34)23-11-9-8-10-20(23)30-24-19(27)14-29-25(32-24)31-21-12-17(3)18(13-22(21)35-7)26(4,5)15-28-6/h8-14,16,28H,15H2,1-7H3,(H2,29,30,31,32)
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Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay

Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
BindingDB Entry DOI: 10.7270/Q2ZW1P4Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50558020
PNG
(CHEMBL4762215)
Show SMILES [I-].COc1cc2C[N+](C)(C)CCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
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TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50240270
PNG
(CHEMBL4099922)
Show SMILES COc1cc2N3CCN(C)N=C3CCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 |c:10|
Show InChI InChI=1S/C26H30ClN7O3S/c1-16(2)38(35,36)23-8-6-5-7-19(23)29-25-18(27)15-28-26(31-25)30-20-13-17-9-10-24-32-33(3)11-12-34(24)21(17)14-22(20)37-4/h5-8,13-16H,9-12H2,1-4H3,(H2,28,29,30,31)
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University of Science& Technology

Curated by ChEMBL


Assay Description
In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.

Bioorg Med Chem Lett 27: 2185-2191 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.073
BindingDB Entry DOI: 10.7270/Q2DR2XNC
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM292001
PNG
(US10100019, Example 72)
Show SMILES CNCc1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
Show InChI InChI=1S/C23H28ClN5O3S/c1-14(2)33(30,31)21-9-7-6-8-18(21)27-22-17(24)13-26-23(29-22)28-19-10-15(3)16(12-25-4)11-20(19)32-5/h6-11,13-14,25H,12H2,1-5H3,(H2,26,27,28,29)
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Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay

Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
BindingDB Entry DOI: 10.7270/Q2ZW1P4Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243370
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl-N2-(7-met...)
Show SMILES COc1cc2CNCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H26ClN5O3S/c1-14(2)33(30,31)21-7-5-4-6-18(21)27-22-17(24)13-26-23(29-22)28-19-10-15-8-9-25-12-16(15)11-20(19)32-3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3,(H2,26,27,28,29)
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TBA

Assay Description
Inhibition of crizotinib-resistant ALK G1269A mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescenc...

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM291997
PNG
(US10100019, Example 68)
Show SMILES COc1cc(CN)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C22H26ClN5O3S/c1-13(2)32(29,30)20-8-6-5-7-17(20)26-21-16(23)12-25-22(28-21)27-18-9-14(3)15(11-24)10-19(18)31-4/h5-10,12-13H,11,24H2,1-4H3,(H2,25,26,27,28)
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Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay

Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
BindingDB Entry DOI: 10.7270/Q2ZW1P4Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243406
PNG
(2-(7-(5-chloro-4-(2-(isopropylsulfonyl)phenylamino...)
Show SMILES COc1cc2CCN(CCO)Cc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C25H30ClN5O4S/c1-16(2)36(33,34)23-7-5-4-6-20(23)28-24-19(26)14-27-25(30-24)29-21-12-18-15-31(10-11-32)9-8-17(18)13-22(21)35-3/h4-7,12-14,16,32H,8-11,15H2,1-3H3,(H2,27,28,29,30)
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TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243375
PNG
(6-(5-chloro-4-(2-(isopropylsulfonyl)phenylamino)py...)
Show SMILES CCNC(=O)N1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2C1
Show InChI InChI=1S/C26H31ClN6O4S/c1-5-28-26(34)33-11-10-17-12-21(22(37-4)13-18(17)15-33)31-25-29-14-19(27)24(32-25)30-20-8-6-7-9-23(20)38(35,36)16(2)3/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H,28,34)(H2,29,30,31,32)
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TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243374
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(7-me...)
Show SMILES COc1cc2CN(CCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(C)=O
Show InChI InChI=1S/C25H28ClN5O4S/c1-15(2)36(33,34)23-8-6-5-7-20(23)28-24-19(26)13-27-25(30-24)29-21-11-17-9-10-31(16(3)32)14-18(17)12-22(21)35-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H2,27,28,29,30)
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TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50240274
PNG
(CHEMBL4092174)
Show SMILES COc1cc2C3CNCCN3CCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C26H31ClN6O3S/c1-16(2)37(34,35)24-7-5-4-6-20(24)30-25-19(27)14-29-26(32-25)31-21-12-17-8-10-33-11-9-28-15-22(33)18(17)13-23(21)36-3/h4-7,12-14,16,22,28H,8-11,15H2,1-3H3,(H2,29,30,31,32)
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University of Science& Technology

Curated by ChEMBL


Assay Description
Inhibition of wild type ALK (unknown origin) using TK as substrate after 30 mins by HTRF assay

Bioorg Med Chem Lett 27: 2185-2191 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.073
BindingDB Entry DOI: 10.7270/Q2DR2XNC
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM291991
PNG
(US10100019, Example 61)
Show SMILES COc1cc(c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(C)(C)NC=O
Show InChI InChI=1S/C25H30ClN5O4S/c1-15(2)36(33,34)22-10-8-7-9-19(22)29-23-18(26)13-27-24(31-23)30-20-11-16(3)17(12-21(20)35-6)25(4,5)28-14-32/h7-15H,1-6H3,(H,28,32)(H2,27,29,30,31)
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Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay

Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
BindingDB Entry DOI: 10.7270/Q2ZW1P4Q
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))		BDBM50240274
PNG
(CHEMBL4092174)
Show SMILES COc1cc2C3CNCCN3CCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C26H31ClN6O3S/c1-16(2)37(34,35)24-7-5-4-6-20(24)30-25-19(27)14-29-26(32-25)31-21-12-17-8-10-33-11-9-28-15-22(33)18(17)13-23(21)36-3/h4-7,12-14,16,22,28H,8-11,15H2,1-3H3,(H2,29,30,31,32)
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University of Science& Technology

Curated by ChEMBL


Assay Description
In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.

Bioorg Med Chem Lett 27: 2185-2191 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.073
BindingDB Entry DOI: 10.7270/Q2DR2XNC
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243370
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl-N2-(7-met...)
Show SMILES COc1cc2CNCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H26ClN5O3S/c1-14(2)33(30,31)21-7-5-4-6-18(21)27-22-17(24)13-26-23(29-22)28-19-10-15-8-9-25-12-16(15)11-20(19)32-3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3,(H2,26,27,28,29)
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TBA

Assay Description
Inhibition of crizotinib-resistant ALK F1174L mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescenc...

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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TBA

Assay Description
Inhibition of crizotinib-resistant ALK G1269A mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescenc...

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Insulin receptor


(Homo sapiens (Human))		BDBM244039
PNG
(10-((5-chloro-4-(2-(isopropylsulfonyl)phenyl)amino...)
Show SMILES COc1cc2CCN3C(CNCC3=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C26H29ClN6O4S/c1-15(2)38(35,36)23-7-5-4-6-19(23)30-25-18(27)12-29-26(32-25)31-20-11-17-16(10-22(20)37-3)8-9-33-21(17)13-28-14-24(33)34/h4-7,10-12,15,21,28H,8-9,13-14H2,1-3H3,(H2,29,30,31,32)
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University of Science& Technology

Curated by ChEMBL


Assay Description
In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.

Bioorg Med Chem Lett 27: 2185-2191 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.073
BindingDB Entry DOI: 10.7270/Q2DR2XNC
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM291995
PNG
(US10100019, Example 65)
Show SMILES COc1cc(c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(C)(C)CN(C)C
Show InChI InChI=1S/C27H36ClN5O3S/c1-17(2)37(34,35)24-12-10-9-11-21(24)30-25-20(28)15-29-26(32-25)31-22-13-18(3)19(14-23(22)36-8)27(4,5)16-33(6)7/h9-15,17H,16H2,1-8H3,(H2,29,30,31,32)
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Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay

Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
BindingDB Entry DOI: 10.7270/Q2ZW1P4Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243390
PNG
(5-chloro-N2-(7-sec-butoxy-1,2,3,4-tetrahydroisoqui...)
Show SMILES CCC(C)Oc1cc2CNCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C26H32ClN5O3S/c1-5-17(4)35-23-13-19-14-28-11-10-18(19)12-22(23)31-26-29-15-20(27)25(32-26)30-21-8-6-7-9-24(21)36(33,34)16(2)3/h6-9,12-13,15-17,28H,5,10-11,14H2,1-4H3,(H2,29,30,31,32)
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TBA

Assay Description
Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescenc...

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 2.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of crizotinib-resistant ALK F1174L mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescenc...

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM291985
PNG
(US10100019, Example 55)
Show SMILES COc1cc(CCN)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H28ClN5O3S/c1-14(2)33(30,31)21-8-6-5-7-18(21)27-22-17(24)13-26-23(29-22)28-19-11-15(3)16(9-10-25)12-20(19)32-4/h5-8,11-14H,9-10,25H2,1-4H3,(H2,26,27,28,29)
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Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay

Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
BindingDB Entry DOI: 10.7270/Q2ZW1P4Q
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))		BDBM244025
PNG
(9-((5-chloro-4-(2-(isopropylsulfonyl)phenyl)aminop...)
Show SMILES COc1cc2C3CNCC(=O)N3CCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C26H29ClN6O4S/c1-15(2)38(35,36)23-7-5-4-6-19(23)30-25-18(27)12-29-26(32-25)31-20-10-16-8-9-33-21(13-28-14-24(33)34)17(16)11-22(20)37-3/h4-7,10-12,15,21,28H,8-9,13-14H2,1-3H3,(H2,29,30,31,32)
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n/an/a 2.80n/an/an/an/an/an/a



University of Science& Technology

Curated by ChEMBL


Assay Description
Inhibition of insulin receptor kinase (unknown origin) using TK as substrate after 30 mins by HTRF assay

Bioorg Med Chem Lett 27: 2185-2191 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.073
BindingDB Entry DOI: 10.7270/Q2DR2XNC
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM291996
PNG
(US10100019, Example 66)
Show SMILES COc1cc(c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(C)(C)N(C)C
Show InChI InChI=1S/C26H34ClN5O3S/c1-16(2)36(33,34)23-12-10-9-11-20(23)29-24-19(27)15-28-25(31-24)30-21-13-17(3)18(14-22(21)35-8)26(4,5)32(6)7/h9-16H,1-8H3,(H2,28,29,30,31)
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n/an/a 2.80n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay

Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
BindingDB Entry DOI: 10.7270/Q2ZW1P4Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243372
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(7-me...)
Show SMILES CCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2C1
Show InChI InChI=1S/C25H30ClN5O3S/c1-5-31-11-10-17-12-21(22(34-4)13-18(17)15-31)29-25-27-14-19(26)24(30-25)28-20-8-6-7-9-23(20)35(32,33)16(2)3/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H2,27,28,29,30)
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TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243403
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(6-me...)
Show SMILES COc1cc2CCN(C)Cc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H28ClN5O3S/c1-15(2)34(31,32)22-8-6-5-7-19(22)27-23-18(25)13-26-24(29-23)28-20-11-17-14-30(3)10-9-16(17)12-21(20)33-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H2,26,27,28,29)
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TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243378
PNG
(2-(6-(5-chloro-4-(2-(isopropylsulfonyl)phenylamino...)
Show SMILES COc1cc2CN(CC(=O)N(C)C)CCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C27H33ClN6O4S/c1-17(2)39(36,37)24-9-7-6-8-21(24)30-26-20(28)14-29-27(32-26)31-22-12-18-10-11-34(16-25(35)33(3)4)15-19(18)13-23(22)38-5/h6-9,12-14,17H,10-11,15-16H2,1-5H3,(H2,29,30,31,32)
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TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243370
PNG
(5-chloro-N4-(2-(isopropylsulfonyl)phenyl-N2-(7-met...)
Show SMILES COc1cc2CNCCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C23H26ClN5O3S/c1-14(2)33(30,31)21-7-5-4-6-18(21)27-22-17(24)13-26-23(29-22)28-19-10-15-8-9-25-12-16(15)11-20(19)32-3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3,(H2,26,27,28,29)
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of crizotinib-resistant ALK C1156Y mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescenc...

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243428
PNG
(2-(7-(5-chloro-4-(2-(isopropylsulfonyl)phenylamino...)
Show SMILES COc1cc2CCN(CC(=O)N(C)C)Cc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C27H33ClN6O4S/c1-17(2)39(36,37)24-9-7-6-8-21(24)30-26-20(28)14-29-27(32-26)31-22-12-19-15-34(16-25(35)33(3)4)11-10-18(19)13-23(22)38-5/h6-9,12-14,17H,10-11,15-16H2,1-5H3,(H2,29,30,31,32)
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TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50558020
PNG
(CHEMBL4762215)
Show SMILES [I-].COc1cc2C[N+](C)(C)CCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
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n/an/a 3.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescenc...

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM291999
PNG
(US10100019, Example 70)
Show SMILES COc1cc(CN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H30ClN5O3S/c1-15(2)34(31,32)22-10-8-7-9-19(22)27-23-18(25)13-26-24(29-23)28-20-11-16(3)17(14-30(4)5)12-21(20)33-6/h7-13,15H,14H2,1-6H3,(H2,26,27,28,29)
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n/an/a 3.40n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay

Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
BindingDB Entry DOI: 10.7270/Q2ZW1P4Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM244025
PNG
(9-((5-chloro-4-(2-(isopropylsulfonyl)phenyl)aminop...)
Show SMILES COc1cc2C3CNCC(=O)N3CCc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C26H29ClN6O4S/c1-15(2)38(35,36)23-7-5-4-6-19(23)30-25-18(27)12-29-26(32-25)31-20-10-16-8-9-33-21(13-28-14-24(33)34)17(16)11-22(20)37-3/h4-7,10-12,15,21,28H,8-9,13-14H2,1-3H3,(H2,29,30,31,32)
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n/an/a 3.70n/an/an/an/an/an/a



University of Science& Technology

Curated by ChEMBL


Assay Description
Inhibition of wild type ALK (unknown origin) using TK as substrate after 30 mins by HTRF assay

Bioorg Med Chem Lett 27: 2185-2191 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.073
BindingDB Entry DOI: 10.7270/Q2DR2XNC
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM243423
PNG
(1-(7-(5-chloro-4-(2-(isopropylsulfonyl)phenylamino...)
Show SMILES COc1cc2CCN(Cc2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C(=O)CO
Show InChI InChI=1S/C25H28ClN5O5S/c1-15(2)37(34,35)22-7-5-4-6-19(22)28-24-18(26)12-27-25(30-24)29-20-10-17-13-31(23(33)14-32)9-8-16(17)11-21(20)36-3/h4-7,10-12,15,32H,8-9,13-14H2,1-3H3,(H2,27,28,29,30)
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM291992
PNG
(US10100019, Example 62)
Show SMILES COc1cc(CCNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C24H28ClN5O4S/c1-15(2)35(32,33)22-8-6-5-7-19(22)28-23-18(25)13-27-24(30-23)29-20-11-16(3)17(9-10-26-14-31)12-21(20)34-4/h5-8,11-15H,9-10H2,1-4H3,(H,26,31)(H2,27,28,29,30)
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n/an/a 4n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay

Eur J Med Chem 126: 536-549 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.046
BindingDB Entry DOI: 10.7270/Q2ZW1P4Q
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 4.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of crizotinib-resistant ALK C1156Y mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescenc...

Citation and Details

Article DOI: 10.1016/j.bmc.2015.12.004
BindingDB Entry DOI: 10.7270/Q269778Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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